Synthesis,Crystal Structure and Antifungal Activity of a New Zn(Ⅱ) Complex Based on 4-(5-(Pyridin-3-yl)-4H-1,2,4-triazol-3-yl) Benzoic Acid

A new complex[Zn(3,4-APT)2(H2 O)4]·8 H2 O(1,3,4-HAPT=4-(5-(pyridin-3-yl)-4 H-1,2,4-triazol-3-yl)benzoic acid)has been prepared and characterized by elemental analysis,X-ray single-crystal diffraction analysis,thermogravimetric analysis and infrared spectrum analysis.Theoretical calculation based on density functional theory(DFT)is also employed to explicate frontier orbitals of 3,4-HAPT.X-ray single-crystal diffraction analysis reveals that 1 belongs to the triclinic system,space group P1 with a=7.5123(3),b=8.6745(3),c=15.2074(6)?,α=78.469(1),β=87.387(1),γ=65.448(1)°,V=882.42(6)?,Z=1,D_c=1.528 g·cm^–3,μ=0.780 mm^–1,M_r=812.09,F(000)=424,the final R=0.0401 and wR=0.1136.Zn(II)ion is coordinated by two N atoms from two 3,4-HAPT as well as four O atoms from four coordinated water molecules,forming a 0D motif with distorted octahedral coordinated geometry.The adjacent 0 D units are linked into a 3 D supramolecular structure through hydrogen bonding interaction.In addition,complex 1 exhibits better antifungal activity against Colletotrichum gloeosporioides Penz than the ligand and metal salt by MIC,MBC tests and Kirby-Bauer disc diffusion method which exhibit potential application in the antifungal fields.